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	hartrees
Energy at 0K	-268.998498
Energy at 298.15K	-269.003909
HF Energy	-268.998498
Nuclear repulsion energy	192.854432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3148	5.82
2	A'	3106	3074	6.35
3	A'	3091	3060	4.10
4	A'	3085	3053	7.54
5	A'	3055	3024	6.46
6	A'	2757	2728	115.25
7	A'	1727	1709	262.50
8	A'	1640	1623	61.56
9	A'	1601	1585	22.58
10	A'	1408	1393	3.87
11	A'	1370	1356	0.02
12	A'	1280	1267	2.77
13	A'	1271	1258	1.52
14	A'	1217	1204	4.85
15	A'	1161	1149	14.37
16	A'	1103	1092	101.04
17	A'	936	926	5.43
18	A'	580	574	14.23
19	A'	421	417	0.46
20	A'	366	363	3.17
21	A'	141	139	4.58
22	A"	1029	1018	29.84
23	A"	989	979	2.83
24	A"	960	950	5.85
25	A"	915	905	24.71
26	A"	857	848	5.43
27	A"	640	633	1.53
28	A"	281	278	4.36
29	A"	215	212	1.06
30	A"	96	95	1.98

Atom	x (Å)	y (Å)
C1	-1.079	-1.608
O2	-1.059	-2.830
C3	0.110	-0.750
C4	0.000	0.603
C5	1.107	1.533
C6	0.955	2.873
H7	-2.051	-1.037
H8	1.085	-1.250
H9	-1.009	1.040
H10	2.114	1.099
H11	-0.039	3.331
H12	1.811	3.551

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2220	1.4661	2.4604	3.8263	4.9212	1.1271	2.1928	2.6488	4.1863	5.0479	5.9135
O2	1.2220		2.3858	3.5927	4.8705	6.0482	2.0489	2.6626	3.8701	5.0504	6.2453	6.9968
C3	1.4661	2.3858		1.3577	2.4908	3.7205	2.1795	1.0955	2.1110	2.7271	4.0842	4.6254
C4	2.4604	3.5927	1.3577		1.4453	2.4627	2.6260	2.1474	1.0998	2.1717	2.7285	3.4599
C5	3.8263	4.8705	2.4908	1.4453		1.3493	4.0710	2.7828	2.1729	1.0966	2.1327	2.1380
C6	4.9212	6.0482	3.7205	2.4627	1.3493		4.9320	4.1254	2.6871	2.1192	1.0942	1.0920
H7	1.1271	2.0489	2.1795	2.6260	4.0710	4.9320		3.1424	2.3233	4.6808	4.8096	5.9971
H8	2.1928	2.6626	1.0955	2.1474	2.7828	4.1254	3.1424		3.1031	2.5652	4.7173	4.8561
H9	2.6488	3.8701	2.1110	1.0998	2.1729	2.6871	2.3233	3.1031		3.1243	2.4888	3.7765
H10	4.1863	5.0504	2.7271	2.1717	1.0966	2.1192	4.6808	2.5652	3.1243		3.1013	2.4707
H11	5.0479	6.2453	4.0842	2.7285	2.1327	1.0942	4.8096	4.7173	2.4888	3.1013		1.8627
H12	5.9135	6.9968	4.6254	3.4599	2.1380	1.0920	5.9971	4.8561	3.7765	2.4707	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	121.179	C1	C3	H8	117.009
O2	C1	C3	124.883	O2	C1	H7	121.375
C3	C1	H7	113.742	C3	C4	C5	125.372
C3	C4	H9	118.036	C4	C3	H8	121.811
C4	C5	C6	123.551	C4	C5	H10	116.710
C5	C4	H9	116.593	C5	C6	H11	121.222
C5	C6	H12	121.917	C6	C5	H10	119.739
H11	C6	H12	116.861

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.113
2	O	-0.251
3	C	-0.164
4	C	-0.030
5	C	-0.008
6	C	-0.330
7	H	0.065
8	H	0.115
9	H	0.108
10	H	0.111
11	H	0.131
12	H	0.140

	x	y	z	Total
	1.077	3.726	0.000	3.879
CHELPG
AIM
ESP

	x	y	z
x	8.923	3.193	0.000
y	3.193	17.813	0.000
z	0.000	0.000	3.953

<r²>	243.492
(<r²>)^1/2	15.604

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)